using consistent names for Bravais lattice in Fortran and Python

PRIVATE

@@ -1 +1 @@
-Subproject commit 73cb2f63397dfb8551fa5d8cb444eb89b2d3712a
+Subproject commit 172ae90e9b8ae836071c7630e80fb0b70b044fed

examples/ConfigFiles/Phase_Isotropic_AluminumIsotropic.yaml

@@ -1,16 +1,16 @@
 # Kuo, J. C., Mikrostrukturmechanik von Bikristallen mit Kippkorngrenzen. Shaker-Verlag 2004. http://edoc.mpg.de/204079
 Aluminum:
-  elasticity: {C_11: 110.9e9, C_12: 58.34e9, type: hooke}
+  mechanics:
-  generic:
+    lattice: aP
+    elasticity: {C_11: 110.9e9, C_12: 58.34e9, type: hooke}
     output: [F, P, Fe, Fp, Lp]
-  lattice: iso
+    plasticity:
-  plasticity:
+      type: isotropic
-    type: isotropic
+      output: [xi]
-    output: [xi]
+      xi_0: 31e6
-    xi_0: 31e6
+      xi_inf: 63e6
-    xi_inf: 63e6
+      dot_gamma_0: 0.001
-    dot_gamma_0: 0.001
+      n: 20
-    n: 20
+      M: 3
-    M: 3
+      h_0: 75e6
-    h_0: 75e6
+      a: 2.25
-    a: 2.25

examples/ConfigFiles/Phase_Isotropic_FreeSurface.yaml

@@ -1,17 +1,17 @@
 # Maiti and Eisenlohr 2018 Scripta Materialia
 Air:
-  elasticity: {C_11: 10e9, C_12: 0.0, type: hooke}
+  mechanics:
-  generic:
+    lattice: aP
+    elasticity: {C_11: 10e9, C_12: 0.0, type: hooke}
     output: [F, P, Fe, Fp, Lp]
-  lattice: iso
+    plasticity:
-  plasticity:
+      type: isotropic
-    type: isotropic
+      output: [xi]
-    output: [xi]
+      xi_0: 0.3e6
-    xi_0: 0.3e6
+      xi_inf: 0.6e6
-    xi_inf: 0.6e6
+      dot_gamma_0: 0.001
-    dot_gamma_0: 0.001
+      n: 5
-    n: 5
+      M: 3
-    M: 3
+      h_0: 1e6
-    h_0: 1e6
+      a: 2
-    a: 2
+      dilatation: true
-    dilatation: true

examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Ferrite.yaml

@@ -2,15 +2,16 @@
 # Tasan et.al. 2015 International Journal of Plasticity
 # Diehl et.al. 2015 Meccanica
 Ferrite:
-  elasticity: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: hooke}
+  mechanics:
-  lattice: bcc
+    lattice: cI
-  plasticity:
+    elasticity: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: hooke}
-    N_sl: [12, 12]
+    plasticity:
-    a_sl: 2.0
+      N_sl: [12, 12]
-    dot_gamma_0_sl: 0.001
+      a_sl: 2.0
-    h_0_sl_sl: 1000.0e6
+      dot_gamma_0_sl: 0.001
-    h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
+      h_0_sl_sl: 1000.0e6
-    n_sl: 20
+      h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
-    type: phenopowerlaw
+      n_sl: 20
-    xi_0_sl: [95.e6, 96.e6]
+      type: phenopowerlaw
-    xi_inf_sl: [222.e6, 412.7e6]
+      xi_0_sl: [95.e6, 96.e6]
+      xi_inf_sl: [222.e6, 412.7e6]

examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Martensite.yaml

@@ -2,15 +2,16 @@
 # Tasan et.al. 2015 International Journal of Plasticity
 # Diehl et.al. 2015 Meccanica
 Martensite:
-  elasticity: {C_11: 417.4e9, C_12: 242.4e9, C_44: 211.1e9, type: hooke}
+  mechanics:
-  lattice: bcc
+    lattice: cI
-  plasticity:
+    elasticity: {C_11: 417.4e9, C_12: 242.4e9, C_44: 211.1e9, type: hooke}
-    N_sl: [12, 12]
+    plasticity:
-    a_sl: 2.0
+      N_sl: [12, 12]
-    dot_gamma_0_sl: 0.001
+      a_sl: 2.0
-    h_0_sl_sl: 563.0e9
+      dot_gamma_0_sl: 0.001
-    h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
+      h_0_sl_sl: 563.0e9
-    n_sl: 20
+      h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
-    type: phenopowerlaw
+      n_sl: 20
-    xi_0_sl: [405.8e6, 456.7e6]
+      type: phenopowerlaw
-    xi_inf_sl: [872.9e6, 971.2e6]
+      xi_0_sl: [405.8e6, 456.7e6]
+      xi_inf_sl: [872.9e6, 971.2e6]

examples/FEM/polyXtal/material.yaml

@@ -1,26 +1,26 @@
 homogenization:
   SX:
     N_constituents: 1
-    mech: {type: none}
+    mechanics: {type: none}
 
 phase:
   Aluminum:
-    elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
+    mechanics:
-    generic:
+      lattice: cF
-      output: [F, P, Fe, Fp, Lp]
+      output: [F, P, F_e, F_p, L_p]
-    lattice: fcc
+      elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
-    plasticity:
+      plasticity:
-      N_sl: [12]
+        N_sl: [12]
-      a_sl: 2.25
+        a_sl: 2.25
-      atol_xi: 1.0
+        atol_xi: 1.0
-      dot_gamma_0_sl: 0.001
+        dot_gamma_0_sl: 0.001
-      h_0_sl_sl: 75e6
+        h_0_sl_sl: 75e6
-      h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
+        h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
-      n_sl: 20
+        n_sl: 20
-      output: [xi_sl]
+        output: [xi_sl]
-      type: phenopowerlaw
+        type: phenopowerlaw
-      xi_0_sl: [31e6]
+        xi_0_sl: [31e6]
-      xi_inf_sl: [63e6]
+        xi_inf_sl: [63e6]
 
 material:
   - constituents:

examples/SpectralMethod/Polycrystal/material.yaml

@@ -108,7 +108,7 @@ material:
 
 phase:
   Aluminum:
-    lattice: fcc
+    lattice: cF
     mechanics:
       output: [F, P, F_e, F_p, L_p, O]
       elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}

python/damask/_result.py

@@ -46,7 +46,7 @@ class Result:
             self.version_major = f.attrs['DADF5_version_major']
             self.version_minor = f.attrs['DADF5_version_minor']
 
-            if self.version_major != 0 or not 7 <= self.version_minor <= 8:
+            if self.version_major != 0 or not 7 <= self.version_minor <= 9:
                 raise TypeError(f'Unsupported DADF5 version {self.version_major}.{self.version_minor}')
 
             self.structured = 'grid' in f['geometry'].attrs.keys()
@@ -501,20 +501,6 @@ class Result:
         return path
 
 
-    def get_constituent_ID(self,c=0):
-        """Pointwise constituent ID."""
-        with h5py.File(self.fname,'r') as f:
-            names = f['/mapping/phase']['Name'][:,c].astype('str')
-        return np.array([int(n.split('_')[0]) for n in names.tolist()],dtype=np.int32)
-
-
-    def get_crystal_structure(self):                                                                # ToDo: extension to multi constituents/phase
-        """Info about the crystal structure."""
-        with h5py.File(self.fname,'r') as f:
-            return f[self.get_dataset_location('O')[0]].attrs['Lattice'] if h5py3 else \
-                   f[self.get_dataset_location('O')[0]].attrs['Lattice'].decode()
-
-
     def enable_user_function(self,func):
         globals()[func.__name__]=func
         print(f'Function {func.__name__} enabled in add_calculation.')
@@ -795,11 +781,11 @@ class Result:
     @staticmethod
     def _add_IPF_color(q,l):
         m = util.scale_to_coprime(np.array(l))
-
+        try:
-        o = Orientation(rotation = (rfn.structured_to_unstructured(q['data'])),
+            lattice = {'fcc':'cF','bcc':'cI','hex':'hP'}[q['meta']['Lattice']]
-                        lattice  = {'fcc':'cF',
+        except KeyError:
-                                    'bcc':'cI',
+            lattice =  q['meta']['Lattice']
-                                    'hex':'hP'}[q['meta']['Lattice']])
+        o = Orientation(rotation = (rfn.structured_to_unstructured(q['data'])),lattice=lattice)
 
         return {
                 'data': np.uint8(o.IPF_color(l)*255),

src/crystallite.f90

@@ -780,17 +780,17 @@ subroutine crystallite_results
         case('O')
           select case(lattice_structure(p))
             case(lattice_ISO_ID)
-              structureLabel = 'iso'
+              structureLabel = 'aP'
             case(lattice_FCC_ID)
-              structureLabel = 'fcc'
+              structureLabel = 'cF'
             case(lattice_BCC_ID)
-              structureLabel = 'bcc'
+              structureLabel = 'cI'
             case(lattice_BCT_ID)
-              structureLabel = 'bct'
+              structureLabel = 'tI'
             case(lattice_HEX_ID)
-              structureLabel = 'hex'
+              structureLabel = 'hP'
             case(lattice_ORT_ID)
-              structureLabel = 'ort'
+              structureLabel = 'oP'
           end select
           selected_rotations = select_rotations(crystallite_orientation,p)
           call results_writeDataset(group,selected_rotations,output_constituent(p)%label(o),&

src/lattice.f90

@@ -17,7 +17,7 @@ module lattice
   private
 
 !--------------------------------------------------------------------------------------------------
-! face centered cubic
+! face centered cubic (cF)
   integer, dimension(*), parameter :: &
     FCC_NSLIPSYSTEM = [12, 6]                                                                       !< # of slip systems per family for fcc
 
@@ -108,7 +108,7 @@ module lattice
       ],pReal),shape(FCC_SYSTEMCLEAVAGE))
 
 !--------------------------------------------------------------------------------------------------
-! body centered cubic
+! body centered cubic (cI)
   integer, dimension(*), parameter :: &
     BCC_NSLIPSYSTEM = [12, 12]                                                                      !< # of slip systems per family for bcc
 
@@ -186,7 +186,7 @@ module lattice
       ],pReal),shape(BCC_SYSTEMCLEAVAGE))
 
 !--------------------------------------------------------------------------------------------------
-! hexagonal
+! hexagonal (hP)
   integer, dimension(*), parameter :: &
     HEX_NSLIPSYSTEM = [3, 3, 3, 6, 12, 6]                                                           !< # of slip systems per family for hex
 
@@ -279,7 +279,7 @@ module lattice
       ],pReal),shape(HEX_SYSTEMTWIN))                                                               !< twin systems for hex, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
 
 !--------------------------------------------------------------------------------------------------
-! body centered tetragonal
+! body centered tetragonal (tI)
   integer, dimension(*), parameter :: &
     BCT_NSLIPSYSTEM = [2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ]                                      !< # of slip systems per family for bct (Sn) Bieler J. Electr Mater 2009
 
@@ -361,7 +361,7 @@ module lattice
        ],pReal),shape(BCT_SYSTEMSLIP))                                                              !< slip systems for bct sorted by Bieler
 
 !--------------------------------------------------------------------------------------------------
-! orthorhombic
+! orthorhombic primitive (oP)
   integer, dimension(*), parameter :: &
     ORT_NCLEAVAGESYSTEM = [1, 1, 1]                                                                 !< # of cleavage systems per family for ortho
 
@@ -490,18 +490,18 @@ subroutine lattice_init
     lattice_C66(6,6,p) = elasticity%get_asFloat('C_66',defaultVal=0.0_pReal)
 
     select case(phase%get_asString('lattice'))
-      case('iso')
+      case('cF')
-        lattice_structure(p) = lattice_ISO_ID
-      case('fcc')
         lattice_structure(p) = lattice_FCC_ID
-      case('bcc')
+      case('cI')
         lattice_structure(p) = lattice_BCC_ID
-      case('hex')
+      case('hP')
         lattice_structure(p) = lattice_HEX_ID
-      case('bct')
+      case('tI')
         lattice_structure(p) = lattice_BCT_ID
-      case('ort')
+      case('oP')
         lattice_structure(p) = lattice_ORT_ID
+      case('aP')
+        lattice_structure(p) = lattice_ISO_ID
       case default
         call IO_error(130,ext_msg='lattice_init: '//phase%get_asString('lattice'))
     end select
@@ -593,9 +593,9 @@ function lattice_characteristicShear_Twin(Ntwin,structure,CoverA) result(charact
     mySystems: do s = 1,Ntwin(f)
       a = a + 1
       select case(structure)
-        case('fcc','bcc')
+        case('cF','cI')
           characteristicShear(a) = 0.5_pReal*sqrt(2.0_pReal)
-        case('hex')
+        case('hP')
           if (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal) &
             call IO_error(131,ext_msg='lattice_characteristicShear_Twin')
           p = sum(HEX_NTWINSYSTEM(1:f-1))+s
@@ -634,15 +634,15 @@ function lattice_C66_twin(Ntwin,C66,structure,CoverA)
   integer                               :: i
 
   select case(structure)
-    case('fcc')
+    case('cF')
       coordinateSystem = buildCoordinateSystem(Ntwin,FCC_NSLIPSYSTEM,FCC_SYSTEMTWIN,&
-                                               trim(structure),0.0_pReal)
+                                               structure,0.0_pReal)
-    case('bcc')
+    case('cI')
       coordinateSystem = buildCoordinateSystem(Ntwin,BCC_NSLIPSYSTEM,BCC_SYSTEMTWIN,&
-                                               trim(structure),0.0_pReal)
+                                               structure,0.0_pReal)
-    case('hex')
+    case('hP')
       coordinateSystem = buildCoordinateSystem(Ntwin,HEX_NSLIPSYSTEM,HEX_SYSTEMTWIN,&
-                                               'hex',cOverA)
+                                               structure,cOverA)
     case default
       call IO_error(137,ext_msg='lattice_C66_twin: '//trim(structure))
   end select
@@ -672,12 +672,9 @@ function lattice_C66_trans(Ntrans,C_parent66,structure_target, &
   real(pReal)                             :: a_bcc, a_fcc, cOverA_trans
   integer                                 :: i
 
-  if (len_trim(structure_target) /= 3) &
-    call IO_error(137,ext_msg='lattice_C66_trans (target): '//trim(structure_target))
-
  !--------------------------------------------------------------------------------------------------
  ! elasticity matrix of the target phase in cube orientation
-  if (structure_target(1:3) == 'hex') then
+  if (structure_target == 'hP') then
     if (cOverA_trans < 1.0_pReal .or. cOverA_trans > 2.0_pReal) &
       call IO_error(131,ext_msg='lattice_C66_trans: '//trim(structure_target))
     C_bar66(1,1) = (C_parent66(1,1) + C_parent66(1,2) + 2.0_pReal*C_parent66(4,4))/2.0_pReal
@@ -693,8 +690,8 @@ function lattice_C66_trans(Ntrans,C_parent66,structure_target, &
     C_target_unrotated66(1,3) = C_bar66(1,3)
     C_target_unrotated66(3,3) = C_bar66(3,3)
     C_target_unrotated66(4,4) = C_bar66(4,4) - C_bar66(1,4)**2.0_pReal/(0.5_pReal*(C_bar66(1,1) - C_bar66(1,2)))
-    C_target_unrotated66 = applyLatticeSymmetryC66(C_target_unrotated66,'hex')
+    C_target_unrotated66 = applyLatticeSymmetryC66(C_target_unrotated66,'hP')
-  elseif (structure_target(1:3)  == 'bcc') then
+  elseif (structure_target  == 'cI') then
     if (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal) &
       call IO_error(134,ext_msg='lattice_C66_trans: '//trim(structure_target))
     C_target_unrotated66 = C_parent66
@@ -737,9 +734,9 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
   if (abs(sense) /= 1) error stop 'Sense in lattice_nonSchmidMatrix'
 
   coordinateSystem  = buildCoordinateSystem(Nslip,BCC_NSLIPSYSTEM,BCC_SYSTEMSLIP,&
-                                            'bcc',0.0_pReal)
+                                            'cI',0.0_pReal)
   coordinateSystem(1:3,1,1:sum(Nslip)) = coordinateSystem(1:3,1,1:sum(Nslip))*real(sense,pReal)     ! convert unidirectional coordinate system
-  nonSchmidMatrix = lattice_SchmidMatrix_slip(Nslip,'bcc',0.0_pReal)                                ! Schmid contribution
+  nonSchmidMatrix = lattice_SchmidMatrix_slip(Nslip,'cI',0.0_pReal)                                ! Schmid contribution
 
   do i = 1,sum(Nslip)
     direction = coordinateSystem(1:3,1,i)
@@ -961,16 +958,16 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
 
 
   select case(structure)
-    case('fcc')
+    case('cF')
       interactionTypes = FCC_INTERACTIONSLIPSLIP
       NslipMax         = FCC_NSLIPSYSTEM
-    case('bcc')
+    case('cI')
       interactionTypes = BCC_INTERACTIONSLIPSLIP
       NslipMax         = BCC_NSLIPSYSTEM
-    case('hex')
+    case('hP')
       interactionTypes = HEX_INTERACTIONSLIPSLIP
       NslipMax         = HEX_NSLIPSYSTEM
-    case('bct')
+    case('tI')
       interactionTypes = BCT_INTERACTIONSLIPSLIP
       NslipMax         = BCT_NSLIPSYSTEM
     case default
@@ -1062,13 +1059,13 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,structure) resul
       ],shape(HEX_INTERACTIONTWINTWIN))                                                             !< Twin-twin interaction types for hex
 
   select case(structure)
-    case('fcc')
+    case('cF')
       interactionTypes = FCC_INTERACTIONTWINTWIN
       NtwinMax         = FCC_NTWINSYSTEM
-    case('bcc')
+    case('cI')
       interactionTypes = BCC_INTERACTIONTWINTWIN
       NtwinMax         = BCC_NTWINSYSTEM
-    case('hex')
+    case('hP')
       interactionTypes = HEX_INTERACTIONTWINTWIN
       NtwinMax         = HEX_NTWINSYSTEM
     case default
@@ -1110,7 +1107,7 @@ function lattice_interaction_TransByTrans(Ntrans,interactionValues,structure) re
       2,2,2,2,2,2,2,2,2,1,1,1  &
       ],shape(FCC_INTERACTIONTRANSTRANS))                                                           !< Trans-trans interaction types for fcc
 
-  if(structure == 'fcc') then
+  if(structure == 'cF') then
     interactionTypes = FCC_INTERACTIONTRANSTRANS
     NtransMax        = FCC_NTRANSSYSTEM
   else
@@ -1238,15 +1235,15 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,structure)
       ],shape(HEX_INTERACTIONSLIPTWIN))                                                             !< Slip-twin interaction types for hex
 
   select case(structure)
-    case('fcc')
+    case('cF')
       interactionTypes = FCC_INTERACTIONSLIPTWIN
       NslipMax         = FCC_NSLIPSYSTEM
       NtwinMax         = FCC_NTWINSYSTEM
-    case('bcc')
+    case('cI')
       interactionTypes = BCC_INTERACTIONSLIPTWIN
       NslipMax         = BCC_NSLIPSYSTEM
       NtwinMax         = BCC_NTWINSYSTEM
-    case('hex')
+    case('hP')
       interactionTypes = HEX_INTERACTIONSLIPTWIN
       NslipMax         = HEX_NSLIPSYSTEM
       NtwinMax         = HEX_NTWINSYSTEM
@@ -1299,7 +1296,7 @@ function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,structur
       ],shape(FCC_INTERACTIONSLIPTRANS))                                                            !< Slip-trans interaction types for fcc
 
   select case(structure)
-    case('fcc')
+    case('cF')
       interactionTypes = FCC_INTERACTIONSLIPTRANS
       NslipMax         = FCC_NSLIPSYSTEM
       NtransMax        = FCC_NTRANSSYSTEM
@@ -1366,15 +1363,15 @@ function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,structure)
       ],shape(HEX_INTERACTIONTWINSLIP))                                                             !< Twin-slip interaction types for hex
 
   select case(structure)
-    case('fcc')
+    case('cF')
       interactionTypes = FCC_INTERACTIONTWINSLIP
       NtwinMax         = FCC_NTWINSYSTEM
       NslipMax         = FCC_NSLIPSYSTEM
-    case('bcc')
+    case('cI')
       interactionTypes = BCC_INTERACTIONTWINSLIP
       NtwinMax         = BCC_NTWINSYSTEM
       NslipMax         = BCC_NSLIPSYSTEM
-    case('hex')
+    case('hP')
       interactionTypes = HEX_INTERACTIONTWINSLIP
       NtwinMax         = HEX_NTWINSYSTEM
       NslipMax         = HEX_NSLIPSYSTEM
@@ -1404,16 +1401,16 @@ function lattice_SchmidMatrix_slip(Nslip,structure,cOverA) result(SchmidMatrix)
   integer                                            :: i
 
   select case(structure)
-    case('fcc')
+    case('cF')
       NslipMax    = FCC_NSLIPSYSTEM
       slipSystems = FCC_SYSTEMSLIP
-    case('bcc')
+    case('cI')
       NslipMax    = BCC_NSLIPSYSTEM
       slipSystems = BCC_SYSTEMSLIP
-    case('hex')
+    case('hP')
       NslipMax    = HEX_NSLIPSYSTEM
       slipSystems = HEX_SYSTEMSLIP
-    case('bct')
+    case('tI')
       NslipMax    = BCT_NSLIPSYSTEM
       slipSystems = BCT_SYSTEMSLIP
     case default
@@ -1454,13 +1451,13 @@ function lattice_SchmidMatrix_twin(Ntwin,structure,cOverA) result(SchmidMatrix)
   integer                                            :: i
 
   select case(structure)
-    case('fcc')
+    case('cF')
       NtwinMax    = FCC_NTWINSYSTEM
       twinSystems = FCC_SYSTEMTWIN
-    case('bcc')
+    case('cI')
       NtwinMax    = BCC_NTWINSYSTEM
       twinSystems = BCC_SYSTEMTWIN
-    case('hex')
+    case('hP')
       NtwinMax    = HEX_NTWINSYSTEM
       twinSystems = HEX_SYSTEMTWIN
     case default
@@ -1498,15 +1495,13 @@ function lattice_SchmidMatrix_trans(Ntrans,structure_target,cOverA,a_bcc,a_fcc)
   real(pReal), dimension(3,3,sum(Ntrans)) :: devNull
   real(pReal)                             :: a_bcc, a_fcc
 
-  if (len_trim(structure_target) /= 3) &
+  if (structure_target /= 'cI' .and. structure_target /= 'hP') &
-    call IO_error(137,ext_msg='lattice_SchmidMatrix_trans: '//trim(structure_target))
-  if (structure_target(1:3) /= 'bcc' .and. structure_target(1:3) /= 'hex') &
     call IO_error(137,ext_msg='lattice_SchmidMatrix_trans: '//trim(structure_target))
 
-  if (structure_target(1:3) == 'hex' .and. (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal)) &
+  if (structure_target == 'hP' .and. (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal)) &
     call IO_error(131,ext_msg='lattice_SchmidMatrix_trans: '//trim(structure_target))
 
-  if (structure_target(1:3) == 'bcc' .and. (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal)) &
+  if (structure_target == 'cI' .and. (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal)) &
     call IO_error(134,ext_msg='lattice_SchmidMatrix_trans: '//trim(structure_target))
 
   call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,cOverA,a_fcc,a_bcc)
@@ -1531,13 +1526,13 @@ function lattice_SchmidMatrix_cleavage(Ncleavage,structure,cOverA) result(Schmid
   integer                                                :: i
 
   select case(structure)
-    case('ort')
+    case('oP')
       NcleavageMax    = ORT_NCLEAVAGESYSTEM
       cleavageSystems = ORT_SYSTEMCLEAVAGE
-    case('fcc')
+    case('cF')
       NcleavageMax    = FCC_NCLEAVAGESYSTEM
       cleavageSystems = FCC_SYSTEMCLEAVAGE
-    case('bcc')
+    case('cI')
       NcleavageMax    = BCC_NCLEAVAGESYSTEM
       cleavageSystems = BCC_SYSTEMCLEAVAGE
     case default
@@ -1630,16 +1625,16 @@ function lattice_labels_slip(Nslip,structure) result(labels)
   integer,          dimension(:),   allocatable :: NslipMax
 
   select case(structure)
-    case('fcc')
+    case('cF')
       NslipMax    = FCC_NSLIPSYSTEM
       slipSystems = FCC_SYSTEMSLIP
-    case('bcc')
+    case('cI')
       NslipMax    = BCC_NSLIPSYSTEM
       slipSystems = BCC_SYSTEMSLIP
-    case('hex')
+    case('hP')
       NslipMax    = HEX_NSLIPSYSTEM
       slipSystems = HEX_SYSTEMSLIP
-    case('bct')
+    case('tI')
       NslipMax    = BCT_NSLIPSYSTEM
       slipSystems = BCT_SYSTEMSLIP
     case default
@@ -1671,15 +1666,15 @@ function lattice_applyLatticeSymmetry33(T,structure) result(T_sym)
   T_sym = 0.0_pReal
 
   select case(structure)
-    case('iso','fcc','bcc')
+    case('aP','cF','cI')
       do k=1,3
         T_sym(k,k) = T(1,1)
       enddo
-    case('hex')
+    case('hP')
       T_sym(1,1) = T(1,1)
       T_sym(2,2) = T(1,1)
       T_sym(3,3) = T(3,3)
-    case('ort','bct')
+    case('oP','tI')
       T_sym(1,1) = T(1,1)
       T_sym(2,2) = T(2,2)
       T_sym(3,3) = T(3,3)
@@ -1706,7 +1701,7 @@ function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
   C66_sym = 0.0_pReal
 
   select case(structure)
-    case ('iso')
+    case ('aP')
       do k=1,3
         do j=1,3
           C66_sym(k,j) = C66(1,2)
@@ -1714,7 +1709,7 @@ function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
         C66_sym(k,k)     = C66(1,1)
         C66_sym(k+3,k+3) = 0.5_pReal*(C66(1,1)-C66(1,2))
       enddo
-    case ('fcc','bcc')
+    case ('cF','cI')
       do k=1,3
         do j=1,3
           C66_sym(k,j) = C66(1,2)
@@ -1722,7 +1717,7 @@ function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
         C66_sym(k,k)     = C66(1,1)
         C66_sym(k+3,k+3) = C66(4,4)
       enddo
-    case ('hex')
+    case ('hP')
       C66_sym(1,1) = C66(1,1)
       C66_sym(2,2) = C66(1,1)
       C66_sym(3,3) = C66(3,3)
@@ -1735,7 +1730,7 @@ function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
       C66_sym(4,4) = C66(4,4)
       C66_sym(5,5) = C66(4,4)
       C66_sym(6,6) = 0.5_pReal*(C66(1,1)-C66(1,2))
-    case ('ort')
+    case ('oP')
       C66_sym(1,1) = C66(1,1)
       C66_sym(2,2) = C66(2,2)
       C66_sym(3,3) = C66(3,3)
@@ -1748,7 +1743,7 @@ function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
       C66_sym(4,4) = C66(4,4)
       C66_sym(5,5) = C66(5,5)
       C66_sym(6,6) = C66(6,6)
-    case ('bct')
+    case ('tI')
       C66_sym(1,1) = C66(1,1)
       C66_sym(2,2) = C66(1,1)
       C66_sym(3,3) = C66(3,3)
@@ -1783,13 +1778,13 @@ function lattice_labels_twin(Ntwin,structure) result(labels)
   integer,          dimension(:),   allocatable :: NtwinMax
 
   select case(structure)
-    case('fcc')
+    case('cF')
       NtwinMax    = FCC_NTWINSYSTEM
       twinSystems = FCC_SYSTEMTWIN
-    case('bcc')
+    case('cI')
       NtwinMax    = BCC_NTWINSYSTEM
       twinSystems = BCC_SYSTEMTWIN
-    case('hex')
+    case('hP')
       NtwinMax    = HEX_NTWINSYSTEM
       twinSystems = HEX_SYSTEMTWIN
     case default
@@ -1869,16 +1864,16 @@ function coordinateSystem_slip(Nslip,structure,cOverA) result(coordinateSystem)
   integer,     dimension(:),   allocatable :: NslipMax
 
   select case(structure)
-    case('fcc')
+    case('cF')
       NslipMax    = FCC_NSLIPSYSTEM
       slipSystems = FCC_SYSTEMSLIP
-    case('bcc')
+    case('cI')
       NslipMax    = BCC_NSLIPSYSTEM
       slipSystems = BCC_SYSTEMSLIP
-    case('hex')
+    case('hP')
       NslipMax    = HEX_NSLIPSYSTEM
       slipSystems = HEX_SYSTEMSLIP
-    case('bct')
+    case('tI')
       NslipMax    = BCT_NSLIPSYSTEM
       slipSystems = BCT_SYSTEMSLIP
     case default
@@ -1965,11 +1960,9 @@ function buildCoordinateSystem(active,potential,system,structure,cOverA)
     f, &                                                                                            !< index of my family
     s                                                                                               !< index of my system in current family
 
-  if (len_trim(structure) /= 3) &
+  if (structure == 'tI' .and. cOverA > 2.0_pReal) &
-    call IO_error(137,ext_msg='buildCoordinateSystem: '//trim(structure))
-  if (trim(structure) == 'bct' .and. cOverA > 2.0_pReal) &
     call IO_error(131,ext_msg='buildCoordinateSystem:'//trim(structure))
-  if (trim(structure) == 'hex' .and. (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal)) &
+  if (structure == 'hP' .and. (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal)) &
     call IO_error(131,ext_msg='buildCoordinateSystem:'//trim(structure))
 
   a = 0
@@ -1978,13 +1971,13 @@ function buildCoordinateSystem(active,potential,system,structure,cOverA)
       a = a + 1
       p = sum(potential(1:f-1))+s
 
-      select case(trim(structure))
+      select case(structure)
 
-        case ('fcc','bcc','iso','ort','bct')
+        case ('cF','cI','aP','oP','tI')
           direction = system(1:3,p)
           normal    = system(4:6,p)
 
-        case ('hex')
+        case ('hP')
           direction = [ system(1,p)*1.5_pReal, &
                        (system(1,p)+2.0_pReal*system(2,p))*sqrt(0.75_pReal), &
                         system(4,p)*cOverA ]                                                        ! direction [uvtw]->[3u/2 (u+2v)*sqrt(3)/2 w*(p/a)])
@@ -2267,12 +2260,12 @@ subroutine selfTest
   call random_number(r)
 
   system = reshape([1.0_pReal+r(1),0.0_pReal,0.0_pReal, 0.0_pReal,1.0_pReal+r(2),0.0_pReal],[6,1])
-  CoSy   = buildCoordinateSystem([1],[1],system,'fcc',0.0_pReal)
+  CoSy   = buildCoordinateSystem([1],[1],system,'cF',0.0_pReal)
   if(any(dNeq(CoSy(1:3,1:3,1),math_I3))) error stop 'buildCoordinateSystem'
 
   call random_number(C)
   C(1,1) = C(1,1) + 1.0_pReal
-  C = applyLatticeSymmetryC66(C,'iso')
+  C = applyLatticeSymmetryC66(C,'aP')
   if(dNeq(C(6,6),equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/voigt'
   if(dNeq(C(6,6),equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/reuss'
 

src/results.f90

@@ -74,10 +74,10 @@ subroutine results_init(restart)
   if(.not. restart) then
     resultsFile = HDF5_openFile(trim(getSolverJobName())//'.hdf5','w',.true.)
     call results_addAttribute('DADF5_version_major',0)
-    call results_addAttribute('DADF5_version_minor',8)
+    call results_addAttribute('DADF5_version_minor',9)
     call results_addAttribute('DAMASK_version',DAMASKVERSION)
     call get_command(commandLine)
-    call results_addAttribute('call',trim(commandLine))
+    call results_addAttribute('Call',trim(commandLine))
     call results_closeGroup(results_addGroup('mapping'))
     call results_closeJobFile
   endif